Abstract
A new E.H.T. program, with an s, p and d orbital basis, is used for the study of ferrocene molecule and its mono and dichloro derivatives. For ferrocene, this method gives results with a precision comparable with more sophisticated calculations. The study of the variation of total energy, including an interatomic Madelung correction, as a function of rotational angle of the cyclopentadienyl rings, shows the existence of several stable conformations. Dipole moments calculated according to an expression previously calibrated are in good agreement with the experimental results.
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Botrel, A., Dibout, P. & Lissillour, R. Méthode de Hückel étendue aux électrons de valence s, p, d . Theoret. Chim. Acta 37, 37–46 (1975). https://doi.org/10.1007/BF00549769
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DOI: https://doi.org/10.1007/BF00549769